[2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate

C20H17F6N3O4S — CID 91299913

IUPAC[2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate
SMILESNC1=NC(c2ccccc2)(C(F)(F)F)Cc2cc(CCS(=O)(=O)NOC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C20H17F6N3O4S/c21-19(22,23)17(30)33-29-34(31,32)9-8-12-6-7-15-13(10-12)11-18(20(24,25)26,28-16(15)27)14-4-2-1-3-5-14/h1-7,10,29H,8-9,11H2,(H2,27,28)
InChIKeyBLXDRJOKKULJFX-UHFFFAOYSA-N
MW509.43 g/mol
LogP2.89
Rot. Bonds6

About [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate

[2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 91299913) has the molecular formula C20H17F6N3O4S and a molecular weight of 509.43 g/mol. Its IUPAC name is [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate
PubChem CID91299913
Molecular FormulaC20H17F6N3O4S
Molecular Weight509.43 g/mol
Exact Mass509.08
IUPAC Name[2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate
SMILESNC1=NC(c2ccccc2)(C(F)(F)F)Cc2cc(CCS(=O)(=O)NOC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C20H17F6N3O4S/c21-19(22,23)17(30)33-29-34(31,32)9-8-12-6-7-15-13(10-12)11-18(20(24,25)26,28-16(15)27)14-4-2-1-3-5-14/h1-7,10,29H,8-9,11H2,(H2,27,28)
InChIKeyBLXDRJOKKULJFX-UHFFFAOYSA-N
XLogP2.89
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate (CID 91299913) is [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate is NC1=NC(c2ccccc2)(C(F)(F)F)Cc2cc(CCS(=O)(=O)NOC(=O)C(F)(F)F)ccc21.
What is the InChIKey of [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is BLXDRJOKKULJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O4S/c21-19(22,23)17(30)33-29-34(31,32)9-8-12-6-7-15-13(10-12)11-18(20(24,25)26,28-16(15)27)14-4-2-1-3-5-14/h1-7,10,29H,8-9,11H2,(H2,27,28).
What are the key properties of [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate?
[2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 509.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]ethylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91299913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).